# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-02-14T19:52:13+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'The journal of physical chemistry. A') AND volume = 109 AND duplicateof IS NULL AND (status is NULL OR status != 'errors') AND (method is NULL OR method != 'theoretical'))
# ORDER BY file asc
file,a,siga,b,sigb,c,sigc,alpha,sigalpha,beta,sigbeta,gamma,siggamma,vol,sigvol,celltemp,sigcelltemp,diffrtemp,sigdiffrtemp,cellpressure,sigcellpressure,diffrpressure,sigdiffrpressure,thermalhist,pressurehist,compoundsource,nel,sg,sgHall,sgNumber,commonname,chemname,mineral,formula,calcformula,cellformula,Z,Zprime,acce_code,authors,title,journal,year,volume,issue,firstpage,lastpage,doi,method,radiation,wavelength,radType,radSymbol,Rall,Robs,Rref,wRall,wRobs,wRref,RFsqd,RI,gofall,gofobs,gofgt,gofref,duplicateof,optimal,status,flags,svnrevision,date,time,onhold
"1506369","14.107","0.001","14.121","0.001","16.871","0.001","86.52","0.01","72.52","0.01","73.3","0.01","3069.2","0.4","298","","298","","","","","","","","","5","P -1","-P 1","2","","","","- C64 H80 N8 Ni O8 -","- C64 H80 N8 Ni O8 -","- C128 H160 N16 Ni2 O16 -","2","1","","Gunaratne, Tissa C.; Gusev, Alexey V.; Peng, Xinzhan; Rosa, Angela; Ricciardi, Giampaolo; Baerends, Evert Jan; Rizzoli, Corrado; Kenney, Malcolm E.; Rodgers, Michael A. J.","Photophysics of octabutoxy phthalocyaninato-Ni(II) in toluene: ultrafast experiments and DFT/TDDFT studies.","The journal of physical chemistry. A","2005","109","10","2078","2089","10.1021/jp0457444","","","0.71073","MoKα","","0.141","0.0664","","0.2309","","0.1723","","","1.043","","","1.093","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1506371","10.9367","0.0003","11.2973","0.0003","11.4492","0.0003","110.738","0.001","109.796","0.001","104.578","0.001","1128.32","0.06","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C44 H64 N4 O4 P2 Pt -","- C44 H64 N4 O4 P2 Pt -","- C44 H64 N4 O4 P2 Pt -","1","0.5","","Cooper, Thomas M.; Hall, Benjamin C.; McLean, Daniel G.; Rogers, Joy E.; Burke, Aaron R.; Turnbull, Kenneth; Weisner, Andrew; Fratini, Albert; Liu, Yao; Schanze, Kirk S.","Structure-optical property relationships in organometallic sydnones.","The journal of physical chemistry. A","2005","109","6","999","1007","10.1021/jp046806t","","","0.71073","MoKα","","0.0244","0.0244","","","0.0592","0.0593","","","","","","1.057","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506372","6.744","0.002","6.79","0.002","19.472","0.007","90","","95.159","0.006","90","","888","0.5","173","2","123","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","urotropine-N-oxide^.^formic acid","","- C7 H14 N4 O3 -","- C7 H14 N4 O3 -","- C28 H56 N16 O12 -","4","1","","Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.","Electron and nuclear positions in the short hydrogen bond in urotropine-N-oxide.formic acid.","The journal of physical chemistry. A","2005","109","9","1911","1919","10.1021/jp047187r","","","0.71073","MoKα","","0.0377","0.0362","","","0.1011","0.103","","","","","","1.066","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506373","6.7679","0.0019","6.779","0.002","19.487","0.006","90","","95.446","0.005","90","","890","0.5","148","2","148","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","urotropine-N-oxide^.^formic acid","","- C7 H14 N4 O3 -","- C7 H14 N4 O3 -","- C28 H56 N16 O12 -","4","1","","Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.","Electron and nuclear positions in the short hydrogen bond in urotropine-N-oxide.formic acid.","The journal of physical chemistry. A","2005","109","9","1911","1919","10.1021/jp047187r","","","0.71073","MoKα","","0.0393","0.0349","","","0.099","0.1043","","","","","","1.037","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506374","6.774","0.003","6.803","0.003","19.441","0.009","90","","95.329","0.007","90","","892","0.7","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Urotropine-N-oxide^.^Formic Acid","","- C7 H14 N4 O3 -","- C7 H14 N4 O3 -","- C28 H56 N16 O12 -","4","1","","Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.","Electron and nuclear positions in the short hydrogen bond in urotropine-N-oxide.formic acid.","The journal of physical chemistry. A","2005","109","9","1911","1919","10.1021/jp047187r","","","0.71073","MoKα","","0.0407","0.0365","","","0.099","0.1028","","","","","","1.204","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506375","6.787","0.002","6.802","0.002","19.532","0.007","90","","95.266","0.006","90","","897.9","0.5","198","2","198","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","urotropine-N-oxide^.^formic acid","","- C7 H14 N4 O3 -","- C7 H14 N4 O3 -","- C28 H56 N16 O12 -","4","1","","Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.","Electron and nuclear positions in the short hydrogen bond in urotropine-N-oxide.formic acid.","The journal of physical chemistry. A","2005","109","9","1911","1919","10.1021/jp047187r","","","0.71073","MoKα","","0.0386","0.0355","","","0.0992","0.103","","","","","","1.043","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506376","6.831","0.004","6.838","0.004","19.525","0.011","90","","95.482","0.01","90","","907.8","0.9","223","2","223","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","urotropine-N-oxide^.^formic acid","","- C7 H14 N4 O3 -","- C7 H14 N4 O3 -","- C28 H56 N16 O12 -","4","1","","Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.","Electron and nuclear positions in the short hydrogen bond in urotropine-N-oxide.formic acid.","The journal of physical chemistry. A","2005","109","9","1911","1919","10.1021/jp047187r","","","0.71073","MoKα","","0.0397","0.0367","","","0.1074","0.111","","","","","","1.055","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506377","6.7989","0.0005","6.8226","0.0004","19.4639","0.0013","90","","95.102","0.001","90","","899.28","0.1","248","2","248","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","urotropine-N-oxide^.^formic acid","","- C7 H14 N4 O3 -","- C7 H14 N4 O3 -","- C28 H56 N16 O12 -","4","1","","Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.","Electron and nuclear positions in the short hydrogen bond in urotropine-N-oxide.formic acid.","The journal of physical chemistry. A","2005","109","9","1911","1919","10.1021/jp047187r","","","0.71073","MoKα","","0.0501","0.0398","","","0.1039","0.1126","","","","","","1.025","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506378","6.8272","0.0013","6.8456","0.0013","19.484","0.004","90","","94.983","0.003","90","","907.2","0.3","298","2","298","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","urotropine-N-oxide^.^formic acid","","- C7 H14 N4 O3 -","- C7 H14 N4 O3 -","- C28 H56 N16 O12 -","4","1","","Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.","Electron and nuclear positions in the short hydrogen bond in urotropine-N-oxide.formic acid.","The journal of physical chemistry. A","2005","109","9","1911","1919","10.1021/jp047187r","","","0.71073","MoKα","","0.0555","0.0409","","","0.1056","0.1153","","","","","","1.017","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506379","6.726","","6.732","","19.418","","90","","95.391","","90","","875.347","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C7 H14 N4 O3 -","- C7 H14 N4 O3 -","- C28 H56 N16 O12 -","4","1","","Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.","Electron and nuclear positions in the short hydrogen bond in urotropine-N-oxide.formic acid.","The journal of physical chemistry. A","2005","109","9","1911","1919","10.1021/jp047187r","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506380","4.0567","0.0012","5.9409","0.0017","30.223","0.009","90","","91.019","0.004","90","","728.3","0.4","103","2","103","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","4-iodobenzoic acid","","- C7 H5 I O2 -","- C7 H5 I O2 -","- C28 H20 I4 O8 -","4","1","","Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.","On the solid state structure of 4-iodobenzoic acid.","The journal of physical chemistry. A","2005","109","11","2586","2593","10.1021/jp047189b","","","0.71073","MoKα","","0.0366","0.0335","","","0.0771","0.0778","","","","","","1.331","","","","has coordinates","301775","2025-08-18","14:03:03",""
"1506381","4.0688","0.001","5.9466","0.0015","30.253","0.008","90","","90.982","0.004","90","","731.9","0.3","123","2","123","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","4-iodobenzoic acid","","- C7 H5 I O2 -","- C7 H5 I O2 -","- C28 H20 I4 O8 -","4","1","","Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.","On the solid state structure of 4-iodobenzoic acid.","The journal of physical chemistry. A","2005","109","11","2586","2593","10.1021/jp047189b","","","0.71073","MoKα","","0.0583","0.0574","","","0.1491","0.1495","","","","","","1.452","","","","has coordinates,has disorder","301775","2025-08-18","14:03:03",""
"1506382","4.0778","0.0011","5.9724","0.0017","30.243","0.008","90","","90.893","0.004","90","","736.5","0.3","148","2","148","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","4-iodobenzoic acid","","- C7 H5 I O2 -","- C7 H5 I O2 -","- C28 H20 I4 O8 -","4","1","","Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.","On the solid state structure of 4-iodobenzoic acid.","The journal of physical chemistry. A","2005","109","11","2586","2593","10.1021/jp047189b","","","0.71073","MoKα","","0.0626","0.0612","","","0.1532","0.1537","","","","","","1.428","","","","has coordinates","301775","2025-08-18","14:03:03",""
"1506383","4.096","0.0013","5.9745","0.0019","30.157","0.01","90","","90.852","0.005","90","","737.9","0.4","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","4-iodobenzoic acid","","- C7 H5 I O2 -","- C7 H5 I O2 -","- C28 H20 I4 O8 -","4","1","","Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.","On the solid state structure of 4-iodobenzoic acid.","The journal of physical chemistry. A","2005","109","11","2586","2593","10.1021/jp047189b","","","0.71073","MoKα","","0.0473","0.0422","","","0.1007","0.1021","","","","","","1.344","","","","has coordinates","301775","2025-08-18","14:03:03",""
"1506384","4.1049","0.0006","5.9933","0.0009","30.179","0.005","90","","90.878","0.002","90","","742.4","0.2","198","2","198","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","4-iodobenzoic acid","","- C7 H5 I O2 -","- C7 H5 I O2 -","- C28 H20 I4 O8 -","4","1","","Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.","On the solid state structure of 4-iodobenzoic acid.","The journal of physical chemistry. A","2005","109","11","2586","2593","10.1021/jp047189b","","","0.71073","MoKα","","0.0607","0.0549","","","0.1263","0.128","","","","","","1.337","","","","has coordinates,has disorder","301775","2025-08-18","14:03:03",""
"1506385","4.1049","0.0006","5.9933","0.0009","30.179","0.005","90","","90.878","0.002","90","","742.4","0.2","248","2","248","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","4-iodobenzoic acid","","- C7 H5 I O2 -","- C7 H5 I O2 -","- C28 H20 I4 O8 -","4","1","","Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.","On the solid state structure of 4-iodobenzoic acid.","The journal of physical chemistry. A","2005","109","11","2586","2593","10.1021/jp047189b","","","0.71073","MoKα","","0.046","0.0421","","","0.0982","0.1001","","","","","","0.927","","","","has coordinates,has disorder","301775","2025-08-18","14:03:03",""
"1506386","4.1049","0.0006","5.9933","0.0009","30.179","0.005","90","","90.878","0.002","90","","742.4","0.2","301","2","301","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","4-iodobenzoic acid","","- C7 H5 I O2 -","- C7 H5 I O2 -","- C28 H20 I4 O8 -","4","1","","Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.","On the solid state structure of 4-iodobenzoic acid.","The journal of physical chemistry. A","2005","109","11","2586","2593","10.1021/jp047189b","","","0.71073","MoKα","","0.0591","0.0507","","","0.1147","0.117","","","","","","1.383","","","","has coordinates,has disorder","301775","2025-08-18","14:03:03",""
"1506397","9.9583","0.0007","5.7946","0.0004","23.2137","0.0017","90","","101.697","0.002","90","","1311.71","0.16","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hydrochloride salt of 2-(2',4'-dinitrobenzyl)pyridine","","- C12 H10 Cl N3 O4 -","- C12 H10 Cl N3 O4 -","- C48 H40 Cl4 N12 O16 -","4","1","","Naumov, Pance; Sakurai, Kenji; Ishikawa, Tadahiko; Takahashi, Junichi; Koshihara, Shin-ya; Ohashi, Yuji","Intramolecular nitro-assisted proton transfer in photoirradiated 2-(2',4'-dinitrobenzyl)pyridine: polarized optical spectroscopic study and electronic structure calculations.","The journal of physical chemistry. A","2005","109","32","7264","7275","10.1021/jp0520392","","","0.71073","MoKα","","0.1187","0.0591","","","0.1229","0.1499","","","","","","1.024","","","","has coordinates","301775","2025-08-18","14:03:03",""
"1506398","7.0665","0.0005","7.1523","0.0005","13.3112","0.0009","76.813","0.001","86.607","0.001","69.37","0.001","612.86","0.07","173","2","173","2","","","","","","","","5","P -1","-P 1","2","Tetrachlorocyclopentadienylniobium(V) THF adduct","","","- C9 H13 Cl4 Nb O -","- C9 H13 Cl4 Nb O -","- C18 H26 Cl8 Nb2 O2 -","2","1","","Lo, Andy Y. H.; Bitterwolf, Thomas E.; Macdonald, Charles L. B.; Schurko, Robert W.","Solid-state 93Nb and 13C NMR investigations of half-sandwich niobium(I) and niobium(V) cyclopentadienyl complexes.","The journal of physical chemistry. A","2005","109","32","7073","7087","10.1021/jp0521499","","","0.71069","MoKα","","0.0305","0.0285","","","0.0657","0.0667","","","","","","1.05","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1506399","17.404","0.002","8.678","0.002","4.856","0.001","90","","90","","90","","733.4","0.2","100","2","100","2","","","","","","","","5","P n m a","-P 2ac 2n","62","152002","Benzonitrile-BF3","","- C7 H5 B F3 N -","- C7 H5 B F3 N -","- C28 H20 B4 F12 N4 -","4","0.5","","Phillips, J. A.; Giesen, D. J.; Wells, N. P.; Halfen, J. A.; Knutson, C. C.; Wrass, J. P.","Condensed-phase effects on the structural properties of C6H5CN-BF3 and (CH3)3CCN-BF3: IR spectra, crystallography, and computations.","The journal of physical chemistry. A","2005","109","36","8199","8208","10.1021/jp052495q","","x-ray","0.71073","MoKα","","0.0432","0.0378","","","0.1036","0.1079","","","","","","1.118","","","","has coordinates","301775","2025-08-18","14:03:03",""
"1506405","10.764","0.002","12.387","0.002","16.56","0.003","87.73","0.03","76.22","0.03","80.64","0.03","2115.9","0.7","293","2","293","2","","","","","","","","7","P -1","-P 1","2","","","","- C49 H39 B Cu F4 N3 P2 -","- C49 H39 B Cu F4 N3 P2 -","- C98 H78 B2 Cu2 F8 N6 P4 -","2","1","","Waterland, Mark R.; Howell, Sarah L.; Gordon, Keith C.; Burrell, Anthony K.","Structural changes upon photoexcitation into the metal-to-ligand charge-transfer state of [Cu(pqx)(PPh3)2]+ probed by resonance Raman spectroscopy and density functional theory.","The journal of physical chemistry. A","2005","109","39","8826","8833","10.1021/jp052954n","","","0.71073","MoKα","","0.1107","0.0604","","","0.182","0.2424","","","","","","1.036","","","","has coordinates","301775","2025-08-18","14:03:03",""
"1506409","6.67","0.001","11.506","0.002","12.975","0.002","90","","114.56","0.05","90","","905.7","0.4","120","2","120","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","1-N-methyl-2-(phenylazo)imidazole","","- C10 H10 N4 -","- C10 H10 N4 -","- C40 H40 N16 -","4","1","","Otsuki, Joe; Suwa, Kazuya; Narutaki, Koichi; Sinha, Chittaranjan; Yoshikawa, Isao; Araki, Koji","Photochromism of 2-(phenylazo)imidazoles.","The journal of physical chemistry. A","2005","109","35","8064","8069","10.1021/jp0531917","","","1.5418","CuKα","","0.066","0.0598","","","0.1828","0.199","","","","","","1.114","","","","has coordinates","301775","2025-08-18","14:03:03",""
"1506412","11.272","0.003","14.504","0.003","17.102","0.003","84.537","0.015","86.253","0.018","81.33","0.02","2747.8","1.1","298","2","298","2","","","","","","","","2","P -1","-P 1","2","(Z)-6","(Z)-2-tert-Butyl-9-(2,2,2-triphenylethylidene)fluorene","","- C37 H32 -","- C37 H32 -","- C148 H128 -","4","2","","Barr, James W.; Bell, Thomas W.; Catalano, Vincent J.; Cline, Joseph I.; Phillips, Daniel J.; Procupez, Rolando","Syntheses, structures, and photoisomerization of (E)- and (Z)-2-tert-butyl-9-(2,2,2-triphenylethylidene)fluorene.","The journal of physical chemistry. A","2005","109","51","11650","11654","10.1021/jp054345l","","","0.71073","MoKα","","0.146","0.0608","","","0.1065","0.1351","","","","","","1.017","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1506413","12.221","0.001","17.921","0.002","13.524","0.003","90","","107.82","0.01","90","","2819.8","0.8","293","2","293","2","","","","","","","","2","P 1 21 1","P 2yb","4","(E)-6","(E)-2-tert-Butyl-9-(2,2,2-triphenylethylidene)fluorene","","- C37 H32 -","- C37 H32 -","- C148 H128 -","4","2","","Barr, James W.; Bell, Thomas W.; Catalano, Vincent J.; Cline, Joseph I.; Phillips, Daniel J.; Procupez, Rolando","Syntheses, structures, and photoisomerization of (E)- and (Z)-2-tert-butyl-9-(2,2,2-triphenylethylidene)fluorene.","The journal of physical chemistry. A","2005","109","51","11650","11654","10.1021/jp054345l","","","0.71073","MoKα","","0.1177","0.0599","","","0.1463","0.1809","","","","","","1.017","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1506414","7.483","0.001","7.636","0.002","18.212","0.003","90","","90","","90","","1040.6","0.4","293","","293","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","4-Bromo-3-(1'H-indol-3'-yl)-maleimide","","- C12 H7 Br N2 O2 -","- C12 H7 Br N2 O2 -","- C48 H28 Br4 N8 O8 -","4","1","","Kaletas, Basak Kükrer; Joshi, Hem C.; van der Zwan, Gert; Fanti, Marianna; Zerbetto, Francesco; Goubitz, Kees; De Cola, Luisa; König, Burkhard; Williams, René M","Asymmetric indolylmaleimide derivatives and their complexation with zinc(II)-cyclen.","The journal of physical chemistry. A","2005","109","42","9443","9455","10.1021/jp054651z","","","1.5418","CuKα","","0.088","0.087","","0.127","","0.126","","","0.938","","","0.951","","","","has coordinates","301775","2025-08-18","14:03:03",""
"1506415","9.2709","0.0009","32.431","0.003","11.698","0.002","90","","110.714","0.007","90","","3289.8","0.7","293","2","293","2","","","","","","","synthesis as described","3","P 1 21/a 1","-P 2yab","14","","","","- C36 H51 N7 -","- C36 H51 N7 -","- C144 H204 N28 -","4","1","","Moore, Evan G.; Bernhardt, Paul V.; Fürstenberg, Alexandre; Riley, Mark J.; Vauthey, Eric","Intra- vs intermolecular photoinduced electron transfer reactions of a macrocyclic donor-acceptor dyad.","The journal of physical chemistry. A","2005","109","51","11715","11723","10.1021/jp0547414","","x-ray","0.71073","MoKα","","0.4912","0.0618","","","0.0872","0.1884","","","","","","0.891","","","","has coordinates","301775","2025-08-18","14:03:03",""